REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2wfx_1_A DATA FIRST_RESID 40 DATA SEQUENCE LTPLAYKQFI PNVAEKTLGA SGRYEGKITR NSERFKELTP NYNPDIIFKD DATA SEQUENCE EENTGADRLM TQRCKDKLNA LAISVMNQWP GVKLRVTEGW DEDGHHSEES DATA SEQUENCE LHYEGRAVDI TTSDRDRSKY GMLARLAVEA GFDWVYYESK AHIHCSVKAE DATA SEQUENCE NS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 40 L HA 0.000 nan 4.340 nan 0.000 0.249 40 L C 0.000 176.881 176.870 0.018 0.000 1.165 40 L CA 0.000 54.841 54.840 0.001 0.000 0.813 40 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 41 T N 0.333 114.902 114.554 0.025 0.000 2.727 41 T HA 0.495 4.848 4.350 0.005 0.000 0.298 41 T C -2.095 172.638 174.700 0.054 0.000 0.942 41 T CA -1.673 60.450 62.100 0.038 0.000 0.997 41 T CB 0.801 69.686 68.868 0.029 0.000 0.917 41 T HN 0.191 nan 8.240 nan 0.000 0.487 42 P HA 0.047 nan 4.420 nan 0.000 0.266 42 P C 0.257 177.625 177.300 0.113 0.000 1.193 42 P CA -0.384 62.783 63.100 0.112 0.000 0.770 42 P CB 0.713 32.504 31.700 0.152 0.000 0.836 43 L N 0.944 122.246 121.223 0.132 0.000 2.461 43 L HA 0.204 4.547 4.340 0.005 0.000 0.272 43 L C 1.247 178.245 176.870 0.213 0.000 1.197 43 L CA -0.367 54.560 54.840 0.145 0.000 0.836 43 L CB 0.065 42.210 42.059 0.143 0.000 1.105 43 L HN 0.471 nan 8.230 nan 0.000 0.477 44 A N 2.546 125.424 122.820 0.098 0.000 2.287 44 A HA 0.223 4.547 4.320 0.005 0.000 0.273 44 A C -0.699 176.784 177.584 -0.167 0.000 1.091 44 A CA -0.362 51.678 52.037 0.005 0.000 0.817 44 A CB 0.183 19.173 19.000 -0.016 0.000 1.069 44 A HN 0.566 nan 8.150 nan 0.000 0.492 45 Y N 1.150 121.141 120.300 -0.514 0.000 2.810 45 Y HA 0.057 4.610 4.550 0.005 0.000 0.332 45 Y C 1.026 176.706 175.900 -0.366 0.000 1.243 45 Y CA 1.211 58.835 58.100 -0.793 0.000 1.537 45 Y CB 0.306 38.447 38.460 -0.532 0.000 1.265 45 Y HN 0.791 nan 8.280 nan 0.000 0.572 46 K N 2.801 122.670 120.400 -0.885 0.000 3.088 46 K HA -0.329 3.994 4.320 0.005 0.000 0.273 46 K C -0.334 176.281 176.600 0.024 0.000 1.111 46 K CA 1.217 57.233 56.287 -0.452 0.000 0.803 46 K CB -1.187 31.081 32.500 -0.387 0.000 1.226 46 K HN 0.909 nan 8.250 nan 0.000 0.485 47 Q N 0.097 119.893 119.800 -0.008 0.000 2.235 47 Q HA 0.579 4.923 4.340 0.005 0.000 0.256 47 Q C -0.604 175.492 176.000 0.160 0.000 0.951 47 Q CA -0.765 55.036 55.803 -0.003 0.000 0.890 47 Q CB 0.870 29.567 28.738 -0.067 0.000 1.279 47 Q HN 0.133 nan 8.270 nan 0.000 0.444 48 F N 1.258 121.253 119.950 0.075 0.000 2.588 48 F HA 0.686 5.217 4.527 0.006 0.000 0.310 48 F C -1.313 174.416 175.800 -0.118 0.000 1.082 48 F CA -1.244 56.691 58.000 -0.109 0.000 0.929 48 F CB 1.170 40.009 39.000 -0.269 0.000 1.254 48 F HN 0.208 nan 8.300 nan 0.000 0.455 49 I N 2.512 123.055 120.570 -0.045 0.000 2.499 49 I HA 0.415 4.588 4.170 0.005 0.000 0.288 49 I C -2.620 173.554 176.117 0.095 0.000 1.048 49 I CA -2.555 58.765 61.300 0.033 0.000 1.062 49 I CB 2.075 40.081 38.000 0.010 0.000 1.238 49 I HN 0.387 nan 8.210 nan 0.000 0.426 50 P HA 0.107 nan 4.420 nan 0.000 0.272 50 P C 0.126 177.659 177.300 0.389 0.000 1.240 50 P CA -0.284 62.975 63.100 0.265 0.000 0.791 50 P CB 0.580 32.441 31.700 0.268 0.000 0.978 51 N N 0.680 119.518 118.700 0.231 0.000 3.115 51 N HA 0.139 4.882 4.740 0.005 0.000 0.305 51 N C -0.615 175.179 175.510 0.474 0.000 1.305 51 N CA -0.019 53.144 53.050 0.189 0.000 1.154 51 N CB -1.032 37.438 38.487 -0.029 0.000 1.454 51 N HN 0.151 nan 8.380 nan 0.000 0.551 52 V N -3.181 117.146 119.914 0.690 0.000 3.165 52 V HA 0.847 4.970 4.120 0.005 0.000 0.309 52 V C 0.054 176.292 176.094 0.240 0.000 1.267 52 V CA -1.489 61.056 62.300 0.409 0.000 1.067 52 V CB 0.804 32.759 31.823 0.220 0.000 1.082 52 V HN 0.096 nan 8.190 nan 0.000 0.451 53 A N -0.198 122.602 122.820 -0.032 0.000 2.445 53 A HA 0.343 4.666 4.320 0.005 0.000 0.242 53 A C 1.093 178.313 177.584 -0.606 0.000 1.075 53 A CA 0.645 52.495 52.037 -0.312 0.000 0.777 53 A CB 0.021 18.881 19.000 -0.233 0.000 1.013 53 A HN 1.130 nan 8.150 nan 0.000 0.493 54 E N 0.806 120.305 120.200 -1.168 0.000 2.153 54 E HA -0.153 4.200 4.350 0.005 0.000 0.194 54 E C 0.235 176.405 176.600 -0.717 0.000 0.988 54 E CA 1.309 56.702 56.400 -1.679 0.000 0.811 54 E CB -0.058 28.518 29.700 -1.873 0.000 0.746 54 E HN 0.652 nan 8.360 nan 0.000 0.466 55 K N 1.429 121.561 120.400 -0.446 0.000 3.127 55 K HA 0.116 4.439 4.320 0.005 0.000 0.236 55 K C -0.557 175.957 176.600 -0.143 0.000 1.271 55 K CA -0.137 56.019 56.287 -0.219 0.000 1.224 55 K CB 1.053 33.469 32.500 -0.140 0.000 1.482 55 K HN 0.089 nan 8.250 nan 0.000 0.435 56 T N -3.415 111.055 114.554 -0.139 0.000 2.926 56 T HA 0.274 4.627 4.350 0.005 0.000 0.289 56 T C 1.099 175.780 174.700 -0.032 0.000 1.054 56 T CA -1.040 61.019 62.100 -0.068 0.000 1.015 56 T CB 1.051 69.887 68.868 -0.053 0.000 1.167 56 T HN -0.121 nan 8.240 nan 0.000 0.526 57 L N 0.987 122.204 121.223 -0.010 0.000 2.079 57 L HA 0.031 4.374 4.340 0.005 0.000 0.210 57 L C 2.731 179.614 176.870 0.021 0.000 1.081 57 L CA 2.510 57.353 54.840 0.005 0.000 0.752 57 L CB -1.836 40.228 42.059 0.008 0.000 0.896 57 L HN 1.051 nan 8.230 nan 0.000 0.433 58 G N -1.548 107.272 108.800 0.033 0.000 2.572 58 G HA2 0.150 4.113 3.960 0.005 0.000 0.216 58 G HA3 0.150 4.113 3.960 0.005 0.000 0.216 58 G C 1.122 176.078 174.900 0.093 0.000 1.133 58 G CA 0.764 45.902 45.100 0.063 0.000 0.791 58 G HN 0.502 nan 8.290 nan 0.000 0.538 59 A N 0.131 122.990 122.820 0.065 0.000 3.711 59 A HA 0.627 4.951 4.320 0.005 0.000 0.185 59 A C 1.956 179.578 177.584 0.063 0.000 1.697 59 A CA 0.799 52.891 52.037 0.092 0.000 1.787 59 A CB -0.339 18.619 19.000 -0.071 0.000 1.545 59 A HN 0.079 nan 8.150 nan 0.000 0.553 60 S N -0.717 114.982 115.700 -0.002 0.000 2.528 60 S HA 0.433 4.906 4.470 0.005 0.000 0.219 60 S C 0.806 175.402 174.600 -0.006 0.000 0.985 60 S CA 0.827 59.042 58.200 0.026 0.000 0.914 60 S CB -0.336 62.884 63.200 0.034 0.000 0.776 60 S HN 1.986 nan 8.310 nan 0.000 0.526 61 G N 2.525 111.304 108.800 -0.035 0.000 2.663 61 G HA2 -0.158 3.806 3.960 0.005 0.000 0.686 61 G HA3 -0.158 3.806 3.960 0.005 0.000 0.686 61 G C -0.479 174.410 174.900 -0.019 0.000 1.288 61 G CA -0.871 44.216 45.100 -0.022 0.000 0.836 61 G HN 0.516 nan 8.290 nan 0.000 0.584 62 R N -0.778 119.720 120.500 -0.004 0.000 2.784 62 R HA 0.372 4.716 4.340 0.005 0.000 0.266 62 R C -0.014 176.328 176.300 0.070 0.000 1.044 62 R CA -0.238 55.877 56.100 0.024 0.000 1.151 62 R CB 0.404 30.714 30.300 0.018 0.000 1.037 62 R HN 0.790 nan 8.270 nan 0.000 0.478 63 Y N 1.296 121.579 120.300 -0.028 0.000 2.359 63 Y HA 0.041 4.594 4.550 0.005 0.000 0.334 63 Y C 0.841 176.743 175.900 0.004 0.000 1.058 63 Y CA -0.057 58.040 58.100 -0.005 0.000 1.244 63 Y CB 1.054 39.514 38.460 -0.001 0.000 1.187 63 Y HN 0.693 nan 8.280 nan 0.000 0.510 64 E N 3.817 123.727 120.200 -0.484 0.000 2.030 64 E HA 0.234 4.587 4.350 0.005 0.000 0.189 64 E C 0.589 176.887 176.600 -0.502 0.000 0.974 64 E CA 1.134 57.311 56.400 -0.372 0.000 0.807 64 E CB -0.135 29.415 29.700 -0.249 0.000 0.771 64 E HN 0.870 nan 8.360 nan 0.000 0.451 65 G N 0.267 108.558 108.800 -0.849 0.000 2.316 65 G HA2 0.126 4.089 3.960 0.005 0.000 0.296 65 G HA3 0.126 4.089 3.960 0.005 0.000 0.296 65 G C -1.507 173.241 174.900 -0.252 0.000 1.399 65 G CA -0.885 43.917 45.100 -0.496 0.000 0.833 65 G HN -0.024 nan 8.290 nan 0.000 0.565 66 K N 0.613 121.032 120.400 0.033 0.000 2.338 66 K HA 0.410 4.733 4.320 0.005 0.000 0.290 66 K C 0.113 176.821 176.600 0.180 0.000 1.069 66 K CA -0.383 55.993 56.287 0.148 0.000 0.941 66 K CB 0.118 32.646 32.500 0.046 0.000 1.023 66 K HN 0.316 nan 8.250 nan 0.000 0.477 67 I N 6.113 126.868 120.570 0.309 0.000 2.241 67 I HA -0.007 4.167 4.170 0.005 0.000 0.294 67 I C 0.897 177.336 176.117 0.538 0.000 1.145 67 I CA -0.457 61.040 61.300 0.328 0.000 1.261 67 I CB 0.049 38.192 38.000 0.238 0.000 1.475 67 I HN 0.701 nan 8.210 nan 0.000 0.533 68 T N 1.560 116.340 114.554 0.378 0.000 2.726 68 T HA 0.218 4.571 4.350 0.005 0.000 0.294 68 T C 1.337 176.264 174.700 0.378 0.000 1.013 68 T CA -0.354 61.979 62.100 0.389 0.000 0.996 68 T CB 1.251 70.235 68.868 0.193 0.000 1.016 68 T HN 0.456 nan 8.240 nan 0.000 0.529 69 R N 0.917 121.560 120.500 0.239 0.000 2.066 69 R HA -0.070 4.273 4.340 0.005 0.000 0.232 69 R C 2.186 178.339 176.300 -0.245 0.000 1.131 69 R CA 1.627 57.620 56.100 -0.179 0.000 0.955 69 R CB -0.463 29.735 30.300 -0.170 0.000 0.851 69 R HN 0.848 nan 8.270 nan 0.000 0.432 70 N N 0.092 118.748 118.700 -0.074 0.000 2.521 70 N HA -0.072 4.671 4.740 0.005 0.000 0.188 70 N C 0.214 175.724 175.510 0.001 0.000 1.146 70 N CA 0.224 53.242 53.050 -0.053 0.000 0.893 70 N CB 0.048 38.520 38.487 -0.025 0.000 0.975 70 N HN -0.130 nan 8.380 nan 0.000 0.451 71 S N 0.052 115.783 115.700 0.051 0.000 2.531 71 S HA 0.095 4.568 4.470 0.005 0.000 0.279 71 S C 0.871 175.525 174.600 0.091 0.000 1.305 71 S CA -0.443 57.805 58.200 0.080 0.000 1.058 71 S CB 0.704 63.977 63.200 0.122 0.000 0.899 71 S HN 0.169 nan 8.310 nan 0.000 0.493 72 E N 2.995 123.230 120.200 0.058 0.000 2.160 72 E HA -0.127 4.226 4.350 0.005 0.000 0.195 72 E C 1.876 178.513 176.600 0.062 0.000 0.991 72 E CA 1.078 57.509 56.400 0.053 0.000 0.810 72 E CB -0.065 29.651 29.700 0.026 0.000 0.742 72 E HN 0.662 nan 8.360 nan 0.000 0.466 73 R N -0.478 120.053 120.500 0.052 0.000 2.339 73 R HA -0.074 4.269 4.340 0.005 0.000 0.199 73 R C 1.633 177.931 176.300 -0.003 0.000 1.018 73 R CA 0.193 56.300 56.100 0.012 0.000 1.036 73 R CB -0.321 29.976 30.300 -0.006 0.000 0.899 73 R HN 0.229 nan 8.270 nan 0.000 0.473 74 F N 1.441 121.333 119.950 -0.097 0.000 2.216 74 F HA -0.171 4.359 4.527 0.006 0.000 0.300 74 F C 1.366 177.049 175.800 -0.195 0.000 1.085 74 F CA 1.355 59.250 58.000 -0.175 0.000 1.326 74 F CB 0.212 39.128 39.000 -0.140 0.000 1.027 74 F HN -0.123 nan 8.300 nan 0.000 0.497 75 K N 1.001 121.369 120.400 -0.054 0.000 2.555 75 K HA -0.081 4.242 4.320 0.005 0.000 0.193 75 K C 1.384 177.855 176.600 -0.214 0.000 1.032 75 K CA 0.697 56.914 56.287 -0.118 0.000 1.004 75 K CB -0.555 31.952 32.500 0.012 0.000 0.804 75 K HN 0.534 nan 8.250 nan 0.000 0.496 76 E N 0.275 120.324 120.200 -0.251 0.000 2.481 76 E HA 0.038 4.391 4.350 0.005 0.000 0.195 76 E C -0.137 176.276 176.600 -0.312 0.000 1.047 76 E CA 0.097 56.362 56.400 -0.224 0.000 0.867 76 E CB 0.142 29.739 29.700 -0.171 0.000 0.858 76 E HN 0.167 nan 8.360 nan 0.000 0.513 77 L N 2.075 122.987 121.223 -0.518 0.000 2.283 77 L HA 0.227 4.570 4.340 0.005 0.000 0.281 77 L C 0.129 176.682 176.870 -0.529 0.000 1.033 77 L CA -0.645 53.836 54.840 -0.600 0.000 0.848 77 L CB 0.985 42.458 42.059 -0.977 0.000 1.226 77 L HN -0.069 nan 8.230 nan 0.000 0.429 78 T N 0.620 114.981 114.554 -0.322 0.000 2.867 78 T HA 0.576 4.930 4.350 0.005 0.000 0.282 78 T C -2.579 171.985 174.700 -0.226 0.000 1.000 78 T CA -2.402 59.562 62.100 -0.227 0.000 1.042 78 T CB 1.643 70.429 68.868 -0.136 0.000 0.973 78 T HN 0.106 nan 8.240 nan 0.000 0.465 79 P HA 0.212 nan 4.420 nan 0.000 0.269 79 P C -0.551 176.483 177.300 -0.443 0.000 1.215 79 P CA -0.376 62.496 63.100 -0.379 0.000 0.780 79 P CB 0.355 31.818 31.700 -0.395 0.000 0.898 80 N N 1.581 119.920 118.700 -0.602 0.000 2.443 80 N HA 0.189 4.932 4.740 0.005 0.000 0.269 80 N C -1.239 173.988 175.510 -0.471 0.000 0.985 80 N CA -0.337 52.485 53.050 -0.379 0.000 0.921 80 N CB 0.311 38.707 38.487 -0.151 0.000 1.195 80 N HN 0.249 nan 8.380 nan 0.000 0.492 81 Y N 1.242 121.550 120.300 0.014 0.000 2.774 81 Y HA 0.277 4.831 4.550 0.006 0.000 0.305 81 Y C 0.620 176.586 175.900 0.111 0.000 1.067 81 Y CA -0.811 57.320 58.100 0.053 0.000 1.304 81 Y CB -0.207 38.264 38.460 0.018 0.000 1.209 81 Y HN 0.443 nan 8.280 nan 0.000 0.543 82 N N 3.446 122.299 118.700 0.255 0.000 2.427 82 N HA 0.016 4.759 4.740 0.005 0.000 0.269 82 N C -1.507 174.117 175.510 0.189 0.000 1.235 82 N CA -1.664 51.504 53.050 0.197 0.000 0.934 82 N CB 1.052 39.638 38.487 0.164 0.000 1.121 82 N HN 0.107 nan 8.380 nan 0.000 0.480 83 P HA -0.105 nan 4.420 nan 0.000 0.220 83 P C -0.335 177.014 177.300 0.082 0.000 1.144 83 P CA 1.101 64.271 63.100 0.115 0.000 0.800 83 P CB 0.359 32.109 31.700 0.084 0.000 0.772 84 D N -0.098 120.342 120.400 0.066 0.000 2.434 84 D HA 0.230 4.873 4.640 0.005 0.000 0.232 84 D C 0.600 176.900 176.300 -0.001 0.000 1.166 84 D CA 0.242 54.263 54.000 0.035 0.000 0.830 84 D CB -0.043 40.779 40.800 0.035 0.000 0.960 84 D HN 0.310 nan 8.370 nan 0.000 0.497 85 I N 0.488 121.045 120.570 -0.021 0.000 2.619 85 I HA 0.284 4.458 4.170 0.005 0.000 0.292 85 I C -0.813 175.146 176.117 -0.263 0.000 1.100 85 I CA -1.048 60.138 61.300 -0.190 0.000 1.043 85 I CB 2.346 40.172 38.000 -0.290 0.000 1.239 85 I HN -0.349 nan 8.210 nan 0.000 0.420 86 I N 5.840 126.209 120.570 -0.337 0.000 2.312 86 I HA 0.307 4.481 4.170 0.005 0.000 0.290 86 I C -0.720 175.172 176.117 -0.375 0.000 1.008 86 I CA 0.098 61.265 61.300 -0.222 0.000 1.226 86 I CB 0.458 38.396 38.000 -0.104 0.000 1.371 86 I HN 0.204 nan 8.210 nan 0.000 0.468 87 F N 5.681 125.640 119.950 0.015 0.000 2.411 87 F HA 0.398 4.928 4.527 0.005 0.000 0.352 87 F C 1.450 177.256 175.800 0.010 0.000 1.123 87 F CA -0.647 57.358 58.000 0.008 0.000 1.044 87 F CB 1.459 40.462 39.000 0.005 0.000 1.135 87 F HN 0.451 nan 8.300 nan 0.000 0.461 88 K N 1.206 121.693 120.400 0.145 0.000 2.026 88 K HA -0.219 4.105 4.320 0.005 0.000 0.208 88 K C 0.403 177.062 176.600 0.098 0.000 1.048 88 K CA 1.640 57.981 56.287 0.090 0.000 0.929 88 K CB -0.069 32.462 32.500 0.052 0.000 0.713 88 K HN 0.742 nan 8.250 nan 0.000 0.439 89 D N 0.717 121.184 120.400 0.112 0.000 2.686 89 D HA -0.154 4.489 4.640 0.005 0.000 0.235 89 D C 0.658 176.985 176.300 0.044 0.000 1.160 89 D CA 0.995 55.040 54.000 0.075 0.000 0.645 89 D CB -0.766 40.083 40.800 0.081 0.000 1.039 89 D HN 0.634 nan 8.370 nan 0.000 0.423 90 E N -0.002 120.216 120.200 0.030 0.000 2.409 90 E HA -0.198 4.155 4.350 0.005 0.000 0.198 90 E C 1.055 177.656 176.600 0.001 0.000 1.024 90 E CA 1.130 57.541 56.400 0.018 0.000 0.861 90 E CB -0.091 29.619 29.700 0.018 0.000 0.788 90 E HN 0.523 nan 8.360 nan 0.000 0.521 91 E N 0.605 120.797 120.200 -0.013 0.000 2.385 91 E HA 0.010 4.364 4.350 0.005 0.000 0.194 91 E C 0.237 176.834 176.600 -0.005 0.000 1.013 91 E CA 0.428 56.810 56.400 -0.030 0.000 0.866 91 E CB 0.098 29.758 29.700 -0.066 0.000 0.832 91 E HN 0.188 nan 8.360 nan 0.000 0.500 92 N N -0.952 117.756 118.700 0.013 0.000 2.929 92 N HA -0.215 4.528 4.740 0.005 0.000 0.234 92 N C 1.033 176.561 175.510 0.029 0.000 0.908 92 N CA 1.889 54.953 53.050 0.024 0.000 0.993 92 N CB -2.002 36.498 38.487 0.021 0.000 1.075 92 N HN 0.477 nan 8.380 nan 0.000 0.603 93 T N -3.584 110.986 114.554 0.027 0.000 3.067 93 T HA 0.326 4.679 4.350 0.005 0.000 0.261 93 T C 1.497 176.236 174.700 0.065 0.000 1.110 93 T CA 1.307 63.436 62.100 0.048 0.000 1.113 93 T CB -0.000 68.896 68.868 0.047 0.000 0.917 93 T HN 0.958 nan 8.240 nan 0.000 0.499 94 G N 1.037 109.861 108.800 0.040 0.000 2.160 94 G HA2 -0.155 3.808 3.960 0.005 0.000 0.251 94 G HA3 -0.155 3.808 3.960 0.005 0.000 0.251 94 G C 0.922 175.836 174.900 0.023 0.000 1.008 94 G CA 0.103 45.206 45.100 0.005 0.000 0.724 94 G HN 1.087 nan 8.290 nan 0.000 0.514 95 A N -0.408 122.468 122.820 0.093 0.000 2.168 95 A HA 0.229 4.552 4.320 0.005 0.000 0.215 95 A C 1.843 179.523 177.584 0.160 0.000 1.152 95 A CA 1.864 54.034 52.037 0.222 0.000 0.716 95 A CB -0.125 18.968 19.000 0.155 0.000 0.794 95 A HN 0.348 nan 8.150 nan 0.000 0.465 96 D N -0.299 120.131 120.400 0.050 0.000 2.363 96 D HA -0.014 4.629 4.640 0.005 0.000 0.220 96 D C 1.885 178.141 176.300 -0.073 0.000 0.994 96 D CA 0.661 54.706 54.000 0.075 0.000 0.890 96 D CB -0.063 40.831 40.800 0.157 0.000 0.906 96 D HN 0.535 nan 8.370 nan 0.000 0.530 97 R N -0.422 119.887 120.500 -0.319 0.000 2.225 97 R HA 0.243 4.586 4.340 0.005 0.000 0.194 97 R C 0.591 176.701 176.300 -0.316 0.000 0.957 97 R CA -0.107 55.608 56.100 -0.641 0.000 1.042 97 R CB 0.435 30.200 30.300 -0.892 0.000 1.004 97 R HN 0.080 nan 8.270 nan 0.000 0.509 98 L N 3.510 124.642 121.223 -0.152 0.000 2.462 98 L HA 0.224 4.567 4.340 0.005 0.000 0.272 98 L C 0.164 176.972 176.870 -0.105 0.000 1.166 98 L CA 0.461 55.202 54.840 -0.165 0.000 0.880 98 L CB 0.272 42.232 42.059 -0.165 0.000 1.142 98 L HN 0.180 nan 8.230 nan 0.000 0.473 99 M N 1.015 120.512 119.600 -0.171 0.000 2.643 99 M HA 0.403 4.886 4.480 0.005 0.000 0.276 99 M C -0.380 175.833 176.300 -0.144 0.000 1.200 99 M CA -0.917 54.323 55.300 -0.100 0.000 0.863 99 M CB 1.893 34.485 32.600 -0.012 0.000 1.711 99 M HN 0.406 nan 8.290 nan 0.000 0.492 100 T N -1.421 113.067 114.554 -0.110 0.000 2.856 100 T HA 0.158 4.511 4.350 0.005 0.000 0.306 100 T C 0.800 175.445 174.700 -0.092 0.000 1.062 100 T CA 0.293 62.324 62.100 -0.114 0.000 1.083 100 T CB 1.367 70.183 68.868 -0.087 0.000 0.984 100 T HN 0.898 nan 8.240 nan 0.000 0.542 101 Q N 1.144 120.889 119.800 -0.092 0.000 2.045 101 Q HA -0.222 4.121 4.340 0.005 0.000 0.206 101 Q C 2.452 178.405 176.000 -0.078 0.000 0.991 101 Q CA 2.275 58.031 55.803 -0.078 0.000 0.851 101 Q CB -0.382 28.314 28.738 -0.071 0.000 0.911 101 Q HN 0.826 nan 8.270 nan 0.000 0.418 102 R N -0.873 119.578 120.500 -0.081 0.000 2.105 102 R HA -0.167 4.177 4.340 0.005 0.000 0.239 102 R C 2.454 178.669 176.300 -0.142 0.000 1.135 102 R CA 1.604 57.643 56.100 -0.101 0.000 0.967 102 R CB -0.913 29.335 30.300 -0.086 0.000 0.861 102 R HN 0.549 nan 8.270 nan 0.000 0.442 103 C N 0.949 120.189 119.300 -0.100 0.000 2.440 103 C HA 0.038 4.501 4.460 0.005 0.000 0.278 103 C C 2.150 177.105 174.990 -0.059 0.000 1.295 103 C CA 0.821 59.793 59.018 -0.077 0.000 1.738 103 C CB -0.571 27.181 27.740 0.022 0.000 1.987 103 C HN 0.496 nan 8.230 nan 0.000 0.492 104 K N 0.438 120.809 120.400 -0.048 0.000 2.147 104 K HA -0.111 4.212 4.320 0.005 0.000 0.205 104 K C 1.448 178.023 176.600 -0.041 0.000 1.049 104 K CA 1.789 58.063 56.287 -0.022 0.000 0.936 104 K CB -0.193 32.287 32.500 -0.033 0.000 0.722 104 K HN 0.530 nan 8.250 nan 0.000 0.446 105 D N 0.898 121.243 120.400 -0.091 0.000 2.091 105 D HA -0.089 4.554 4.640 0.005 0.000 0.199 105 D C 1.751 177.957 176.300 -0.158 0.000 0.980 105 D CA 1.116 55.054 54.000 -0.103 0.000 0.831 105 D CB -0.037 40.698 40.800 -0.109 0.000 0.987 105 D HN -0.090 nan 8.370 nan 0.000 0.460 106 K N 0.444 120.647 120.400 -0.328 0.000 2.063 106 K HA -0.066 4.257 4.320 0.005 0.000 0.208 106 K C 1.955 178.382 176.600 -0.287 0.000 1.048 106 K CA 0.331 56.253 56.287 -0.608 0.000 0.928 106 K CB -0.694 30.864 32.500 -1.569 0.000 0.713 106 K HN 0.040 nan 8.250 nan 0.000 0.442 107 L N 1.214 122.407 121.223 -0.049 0.000 1.994 107 L HA -0.170 4.173 4.340 0.005 0.000 0.208 107 L C 1.452 178.406 176.870 0.140 0.000 1.071 107 L CA 1.769 56.770 54.840 0.269 0.000 0.745 107 L CB -0.623 41.594 42.059 0.262 0.000 0.892 107 L HN 0.208 nan 8.230 nan 0.000 0.431 108 N N -0.196 118.546 118.700 0.070 0.000 2.272 108 N HA -0.133 4.610 4.740 0.005 0.000 0.185 108 N C 1.706 177.240 175.510 0.039 0.000 1.014 108 N CA 1.342 54.424 53.050 0.054 0.000 0.870 108 N CB -0.358 38.151 38.487 0.037 0.000 0.975 108 N HN 0.519 nan 8.380 nan 0.000 0.433 109 A N 0.216 123.050 122.820 0.023 0.000 1.970 109 A HA 0.016 4.339 4.320 0.005 0.000 0.216 109 A C 2.126 179.741 177.584 0.053 0.000 1.170 109 A CA 0.549 52.597 52.037 0.018 0.000 0.645 109 A CB -0.330 18.659 19.000 -0.018 0.000 0.816 109 A HN 0.210 nan 8.150 nan 0.000 0.447 110 L N -0.449 120.840 121.223 0.110 0.000 2.179 110 L HA 0.163 4.506 4.340 0.005 0.000 0.208 110 L C 2.487 179.406 176.870 0.081 0.000 1.096 110 L CA 1.804 56.725 54.840 0.135 0.000 0.779 110 L CB -0.684 41.529 42.059 0.257 0.000 0.922 110 L HN 0.287 nan 8.230 nan 0.000 0.443 111 A N -0.421 122.440 122.820 0.069 0.000 2.070 111 A HA -0.124 4.200 4.320 0.005 0.000 0.220 111 A C 2.175 179.781 177.584 0.036 0.000 1.159 111 A CA 1.847 53.909 52.037 0.042 0.000 0.656 111 A CB -0.775 18.244 19.000 0.032 0.000 0.800 111 A HN 0.544 nan 8.150 nan 0.000 0.453 112 I N -1.082 119.506 120.570 0.031 0.000 2.400 112 I HA -0.133 4.041 4.170 0.005 0.000 0.248 112 I C 2.575 178.693 176.117 0.000 0.000 1.109 112 I CA 1.030 62.339 61.300 0.016 0.000 1.425 112 I CB -0.429 37.577 38.000 0.010 0.000 1.094 112 I HN 0.171 nan 8.210 nan 0.000 0.425 113 S N 0.916 116.615 115.700 -0.002 0.000 2.365 113 S HA -0.161 4.312 4.470 0.005 0.000 0.225 113 S C 2.158 176.720 174.600 -0.064 0.000 1.039 113 S CA 1.449 59.625 58.200 -0.040 0.000 1.033 113 S CB -0.406 62.779 63.200 -0.024 0.000 0.887 113 S HN 0.209 nan 8.310 nan 0.000 0.447 114 V N 2.496 122.421 119.914 0.019 0.000 2.233 114 V HA -0.275 3.848 4.120 0.005 0.000 0.247 114 V C 2.292 178.450 176.094 0.107 0.000 1.050 114 V CA 2.150 64.522 62.300 0.120 0.000 1.010 114 V CB -0.769 31.157 31.823 0.172 0.000 0.637 114 V HN 0.496 nan 8.190 nan 0.000 0.444 115 M N 0.181 119.824 119.600 0.071 0.000 2.202 115 M HA -0.191 4.292 4.480 0.005 0.000 0.262 115 M C 2.182 178.490 176.300 0.013 0.000 1.063 115 M CA 1.825 57.162 55.300 0.061 0.000 1.097 115 M CB -0.728 31.897 32.600 0.041 0.000 1.382 115 M HN 0.427 nan 8.290 nan 0.000 0.413 116 N N 0.349 119.025 118.700 -0.040 0.000 2.270 116 N HA -0.159 4.584 4.740 0.005 0.000 0.181 116 N C 1.680 177.086 175.510 -0.174 0.000 1.016 116 N CA 1.375 54.375 53.050 -0.083 0.000 0.870 116 N CB 0.031 38.469 38.487 -0.082 0.000 0.979 116 N HN 0.322 nan 8.380 nan 0.000 0.431 117 Q N -0.490 119.119 119.800 -0.318 0.000 2.020 117 Q HA 0.004 4.347 4.340 0.005 0.000 0.198 117 Q C -0.361 175.230 176.000 -0.682 0.000 0.974 117 Q CA 1.169 56.550 55.803 -0.704 0.000 0.829 117 Q CB 0.089 28.022 28.738 -1.342 0.000 0.894 117 Q HN 0.248 nan 8.270 nan 0.000 0.433 118 W N 1.394 122.698 121.300 0.007 0.000 2.424 118 W HA 0.408 5.071 4.660 0.005 0.000 0.318 118 W C -2.435 174.087 176.519 0.006 0.000 1.016 118 W CA -2.579 54.770 57.345 0.008 0.000 1.268 118 W CB 0.694 30.160 29.460 0.011 0.000 1.297 118 W HN 0.042 nan 8.180 nan 0.000 0.428 119 P HA 0.027 nan 4.420 nan 0.000 0.265 119 P C 1.016 178.384 177.300 0.114 0.000 1.187 119 P CA 1.487 64.651 63.100 0.107 0.000 0.766 119 P CB 0.549 32.294 31.700 0.075 0.000 0.820 120 G N 1.195 110.045 108.800 0.083 0.000 2.166 120 G HA2 -0.217 3.746 3.960 0.005 0.000 0.260 120 G HA3 -0.217 3.746 3.960 0.005 0.000 0.260 120 G C -0.059 174.885 174.900 0.073 0.000 0.986 120 G CA 0.070 45.209 45.100 0.066 0.000 0.683 120 G HN 0.528 nan 8.290 nan 0.000 0.527 121 V N 0.850 120.832 119.914 0.114 0.000 2.350 121 V HA 0.493 4.616 4.120 0.005 0.000 0.285 121 V C 0.390 176.557 176.094 0.122 0.000 1.014 121 V CA -0.764 61.605 62.300 0.115 0.000 0.831 121 V CB 1.483 33.406 31.823 0.167 0.000 1.000 121 V HN 0.341 nan 8.190 nan 0.000 0.433 122 K N 2.988 123.425 120.400 0.061 0.000 2.210 122 K HA 0.657 4.980 4.320 0.005 0.000 0.236 122 K C -0.741 175.865 176.600 0.009 0.000 1.016 122 K CA -1.083 55.227 56.287 0.039 0.000 0.913 122 K CB 1.654 34.158 32.500 0.007 0.000 1.141 122 K HN 0.425 nan 8.250 nan 0.000 0.462 123 L N 1.617 122.827 121.223 -0.021 0.000 2.331 123 L HA 0.216 4.559 4.340 0.005 0.000 0.278 123 L C -0.286 176.486 176.870 -0.163 0.000 1.106 123 L CA 0.386 55.182 54.840 -0.072 0.000 0.824 123 L CB 0.435 42.457 42.059 -0.063 0.000 1.142 123 L HN 0.508 nan 8.230 nan 0.000 0.443 124 R N 4.199 124.595 120.500 -0.173 0.000 2.494 124 R HA 0.693 5.036 4.340 0.005 0.000 0.305 124 R C -1.800 174.364 176.300 -0.227 0.000 0.959 124 R CA -0.716 55.259 56.100 -0.209 0.000 0.864 124 R CB 1.506 31.728 30.300 -0.130 0.000 1.159 124 R HN 0.564 nan 8.270 nan 0.000 0.446 125 V N 4.379 124.121 119.914 -0.286 0.000 2.384 125 V HA 0.188 4.311 4.120 0.005 0.000 0.287 125 V C 1.144 177.221 176.094 -0.029 0.000 1.020 125 V CA -0.344 61.865 62.300 -0.150 0.000 0.850 125 V CB 1.429 33.192 31.823 -0.100 0.000 0.987 125 V HN 1.072 nan 8.190 nan 0.000 0.436 126 T N 1.028 115.561 114.554 -0.036 0.000 3.010 126 T HA 0.188 4.541 4.350 0.005 0.000 0.252 126 T C 0.445 175.151 174.700 0.010 0.000 1.047 126 T CA 0.283 62.372 62.100 -0.019 0.000 1.140 126 T CB 0.454 69.278 68.868 -0.073 0.000 0.885 126 T HN 0.497 nan 8.240 nan 0.000 0.464 127 E N -0.636 119.570 120.200 0.010 0.000 2.308 127 E HA 0.649 5.002 4.350 0.005 0.000 0.275 127 E C -0.030 176.645 176.600 0.124 0.000 0.890 127 E CA -0.365 56.056 56.400 0.035 0.000 0.754 127 E CB 1.688 31.368 29.700 -0.033 0.000 1.207 127 E HN 0.233 nan 8.360 nan 0.000 0.426 128 G N 2.267 111.160 108.800 0.156 0.000 3.054 128 G HA2 0.140 4.103 3.960 0.005 0.000 0.201 128 G HA3 0.140 4.103 3.960 0.005 0.000 0.201 128 G C -1.163 173.904 174.900 0.277 0.000 1.694 128 G CA -0.459 44.780 45.100 0.231 0.000 0.742 128 G HN 0.486 nan 8.290 nan 0.000 0.790 129 W N 2.290 123.627 121.300 0.062 0.000 2.322 129 W HA 0.646 5.309 4.660 0.005 0.000 0.307 129 W C -1.076 175.478 176.519 0.057 0.000 1.220 129 W CA -0.718 56.658 57.345 0.053 0.000 1.210 129 W CB 1.122 30.599 29.460 0.029 0.000 1.223 129 W HN 0.249 nan 8.180 nan 0.000 0.511 130 D N 3.161 123.150 120.400 -0.685 0.000 2.198 130 D HA 0.229 4.872 4.640 0.005 0.000 0.247 130 D C -0.442 175.292 176.300 -0.943 0.000 1.010 130 D CA -0.333 53.258 54.000 -0.682 0.000 0.880 130 D CB 1.455 42.079 40.800 -0.293 0.000 1.209 130 D HN 0.560 nan 8.370 nan 0.000 0.451 131 E N 1.685 121.480 120.200 -0.674 0.000 2.723 131 E HA 0.338 4.692 4.350 0.005 0.000 0.219 131 E C -0.758 175.796 176.600 -0.077 0.000 1.060 131 E CA -0.409 55.739 56.400 -0.421 0.000 1.291 131 E CB 0.528 29.996 29.700 -0.386 0.000 1.265 131 E HN 0.407 nan 8.360 nan 0.000 0.438 132 D N -0.998 119.464 120.400 0.103 0.000 3.006 132 D HA 0.011 4.654 4.640 0.005 0.000 0.314 132 D C -0.600 175.895 176.300 0.325 0.000 1.289 132 D CA -0.142 53.966 54.000 0.180 0.000 0.714 132 D CB -0.389 40.446 40.800 0.059 0.000 1.281 132 D HN 0.121 nan 8.370 nan 0.000 0.451 133 G N 0.034 108.966 108.800 0.221 0.000 2.224 133 G HA2 0.320 4.284 3.960 0.005 0.000 0.239 133 G HA3 0.320 4.284 3.960 0.005 0.000 0.239 133 G C 0.353 175.374 174.900 0.201 0.000 1.240 133 G CA 0.919 46.148 45.100 0.215 0.000 0.896 133 G HN 0.599 nan 8.290 nan 0.000 0.496 134 H N 0.980 120.019 119.070 -0.052 0.000 1.882 134 H HA -0.038 4.522 4.556 0.005 0.000 0.123 134 H C -0.406 174.527 175.328 -0.659 0.000 1.008 134 H CA -0.154 55.691 56.048 -0.339 0.000 0.471 134 H CB 0.408 29.920 29.762 -0.416 0.000 0.430 134 H HN 0.738 nan 8.280 nan 0.000 0.270 135 H N 0.169 119.252 119.070 0.022 0.000 2.928 135 H HA 0.296 4.856 4.556 0.005 0.000 0.371 135 H C -0.244 175.146 175.328 0.104 0.000 1.186 135 H CA -0.591 55.447 56.048 -0.015 0.000 1.134 135 H CB 1.924 31.605 29.762 -0.136 0.000 1.824 135 H HN -0.043 nan 8.280 nan 0.000 0.554 136 S N 1.922 117.736 115.700 0.190 0.000 2.515 136 S HA -0.018 4.455 4.470 0.005 0.000 0.285 136 S C 0.386 175.092 174.600 0.177 0.000 1.265 136 S CA -0.099 58.178 58.200 0.128 0.000 1.079 136 S CB 0.000 63.233 63.200 0.054 0.000 0.877 136 S HN 0.375 nan 8.310 nan 0.000 0.493 137 E N 2.484 122.762 120.200 0.129 0.000 2.537 137 E HA -0.084 4.269 4.350 0.005 0.000 0.269 137 E C 0.849 177.381 176.600 -0.115 0.000 1.038 137 E CA 0.728 57.148 56.400 0.033 0.000 0.977 137 E CB 0.089 29.749 29.700 -0.067 0.000 0.973 137 E HN 0.564 nan 8.360 nan 0.000 0.456 138 E N -0.679 119.295 120.200 -0.378 0.000 3.927 138 E HA -0.213 4.140 4.350 0.005 0.000 0.330 138 E C -0.224 175.979 176.600 -0.662 0.000 0.751 138 E CA 0.975 56.772 56.400 -1.004 0.000 1.254 138 E CB -1.641 27.699 29.700 -0.600 0.000 1.643 138 E HN 0.389 nan 8.360 nan 0.000 0.430 139 S N 0.076 115.784 115.700 0.013 0.000 2.572 139 S HA 0.241 4.714 4.470 0.005 0.000 0.279 139 S C 1.463 176.251 174.600 0.313 0.000 1.341 139 S CA -0.263 58.039 58.200 0.170 0.000 1.043 139 S CB 0.474 63.785 63.200 0.184 0.000 0.887 139 S HN 0.294 nan 8.310 nan 0.000 0.516 140 L N 4.402 125.735 121.223 0.182 0.000 2.627 140 L HA 0.084 4.427 4.340 0.005 0.000 0.233 140 L C 1.620 178.515 176.870 0.041 0.000 1.144 140 L CA 0.163 55.111 54.840 0.180 0.000 0.892 140 L CB -0.566 41.548 42.059 0.093 0.000 1.039 140 L HN 0.770 nan 8.230 nan 0.000 0.442 141 H N -1.069 117.985 119.070 -0.026 0.000 2.470 141 H HA -0.049 4.511 4.556 0.005 0.000 0.289 141 H C 1.648 176.931 175.328 -0.074 0.000 1.033 141 H CA 1.184 57.111 56.048 -0.200 0.000 1.331 141 H CB 0.248 29.568 29.762 -0.737 0.000 1.414 141 H HN 0.335 nan 8.280 nan 0.000 0.545 142 Y N 1.112 121.574 120.300 0.269 0.000 2.571 142 Y HA -0.050 4.503 4.550 0.005 0.000 0.294 142 Y C 1.801 178.001 175.900 0.499 0.000 1.141 142 Y CA 0.635 58.917 58.100 0.303 0.000 1.308 142 Y CB 0.228 38.877 38.460 0.315 0.000 1.002 142 Y HN 0.244 nan 8.280 nan 0.000 0.551 143 E N -1.410 119.088 120.200 0.496 0.000 2.498 143 E HA 0.207 4.560 4.350 0.005 0.000 0.203 143 E C 1.383 178.093 176.600 0.183 0.000 1.013 143 E CA 0.434 57.009 56.400 0.291 0.000 0.927 143 E CB 0.527 30.308 29.700 0.135 0.000 1.012 143 E HN 0.391 nan 8.360 nan 0.000 0.482 144 G N 2.451 111.433 108.800 0.304 0.000 2.160 144 G HA2 -0.335 3.629 3.960 0.005 0.000 0.251 144 G HA3 -0.335 3.629 3.960 0.005 0.000 0.251 144 G C 0.825 175.761 174.900 0.060 0.000 1.008 144 G CA 0.386 45.578 45.100 0.153 0.000 0.724 144 G HN 0.222 nan 8.290 nan 0.000 0.514 145 R N -0.424 120.110 120.500 0.056 0.000 2.334 145 R HA 0.518 4.861 4.340 0.005 0.000 0.212 145 R C 1.102 177.394 176.300 -0.014 0.000 0.897 145 R CA 0.791 56.907 56.100 0.027 0.000 1.056 145 R CB 0.637 30.958 30.300 0.035 0.000 1.046 145 R HN 0.585 nan 8.270 nan 0.000 0.513 146 A N 1.004 123.742 122.820 -0.137 0.000 2.374 146 A HA 0.644 4.967 4.320 0.005 0.000 0.317 146 A C -0.595 176.808 177.584 -0.301 0.000 1.094 146 A CA -0.612 51.168 52.037 -0.428 0.000 0.765 146 A CB 1.634 20.038 19.000 -0.992 0.000 1.268 146 A HN 0.004 nan 8.150 nan 0.000 0.438 147 V N -0.624 119.128 119.914 -0.271 0.000 2.733 147 V HA 0.574 4.697 4.120 0.005 0.000 0.306 147 V C -1.631 174.440 176.094 -0.037 0.000 1.084 147 V CA -1.013 61.275 62.300 -0.021 0.000 0.905 147 V CB 1.984 33.807 31.823 -0.000 0.000 1.010 147 V HN 0.696 nan 8.190 nan 0.000 0.424 148 D N 5.557 126.012 120.400 0.093 0.000 2.317 148 D HA 0.634 5.277 4.640 0.005 0.000 0.234 148 D C 0.030 176.262 176.300 -0.113 0.000 1.112 148 D CA 0.217 54.199 54.000 -0.030 0.000 0.840 148 D CB 2.050 42.706 40.800 -0.240 0.000 1.078 148 D HN 0.877 nan 8.370 nan 0.000 0.486 149 I N -1.164 119.324 120.570 -0.138 0.000 2.846 149 I HA 0.759 4.932 4.170 0.005 0.000 0.307 149 I C -0.008 175.929 176.117 -0.299 0.000 1.053 149 I CA -0.739 60.441 61.300 -0.200 0.000 1.050 149 I CB 2.525 40.390 38.000 -0.225 0.000 1.239 149 I HN 0.240 nan 8.210 nan 0.000 0.439 150 T N -0.623 113.733 114.554 -0.331 0.000 2.754 150 T HA 0.539 4.892 4.350 0.005 0.000 0.296 150 T C 0.016 174.534 174.700 -0.304 0.000 1.205 150 T CA -0.275 61.500 62.100 -0.542 0.000 1.009 150 T CB 1.274 69.884 68.868 -0.431 0.000 1.368 150 T HN 0.911 nan 8.240 nan 0.000 0.509 151 T N -0.544 113.880 114.554 -0.215 0.000 2.788 151 T HA 0.404 4.757 4.350 0.005 0.000 0.280 151 T C 1.689 176.360 174.700 -0.049 0.000 0.984 151 T CA 0.031 62.073 62.100 -0.097 0.000 0.972 151 T CB 0.645 69.431 68.868 -0.136 0.000 1.039 151 T HN 1.033 nan 8.240 nan 0.000 0.530 152 S N 0.199 115.875 115.700 -0.040 0.000 2.387 152 S HA -0.112 4.361 4.470 0.005 0.000 0.226 152 S C 1.338 175.929 174.600 -0.015 0.000 1.026 152 S CA 0.913 59.098 58.200 -0.026 0.000 0.972 152 S CB -0.764 62.428 63.200 -0.013 0.000 0.814 152 S HN 0.896 nan 8.310 nan 0.000 0.477 153 D N 0.777 121.160 120.400 -0.028 0.000 2.349 153 D HA 0.077 4.720 4.640 0.005 0.000 0.224 153 D C 1.003 177.290 176.300 -0.021 0.000 1.029 153 D CA -0.011 53.970 54.000 -0.032 0.000 0.879 153 D CB -0.568 40.195 40.800 -0.061 0.000 0.906 153 D HN 0.440 nan 8.370 nan 0.000 0.528 154 R N -0.885 119.632 120.500 0.028 0.000 4.010 154 R HA -0.155 4.189 4.340 0.005 0.000 0.409 154 R C -0.870 175.406 176.300 -0.039 0.000 1.120 154 R CA 1.270 57.425 56.100 0.092 0.000 1.244 154 R CB -2.194 28.136 30.300 0.050 0.000 1.799 154 R HN 0.261 nan 8.270 nan 0.000 0.559 155 D N 1.380 121.716 120.400 -0.106 0.000 2.383 155 D HA -0.012 4.631 4.640 0.005 0.000 0.275 155 D C 1.168 177.232 176.300 -0.394 0.000 1.344 155 D CA 0.374 54.245 54.000 -0.216 0.000 0.984 155 D CB 0.382 41.065 40.800 -0.195 0.000 1.104 155 D HN 0.229 nan 8.370 nan 0.000 0.524 156 R N 1.117 121.245 120.500 -0.620 0.000 2.285 156 R HA -0.094 4.250 4.340 0.005 0.000 0.213 156 R C 1.849 177.865 176.300 -0.474 0.000 1.068 156 R CA 0.704 56.158 56.100 -1.078 0.000 1.004 156 R CB -0.109 29.730 30.300 -0.768 0.000 0.873 156 R HN 0.359 nan 8.270 nan 0.000 0.467 157 S N 0.762 116.299 115.700 -0.272 0.000 2.469 157 S HA -0.096 4.377 4.470 0.005 0.000 0.238 157 S C 1.376 175.943 174.600 -0.055 0.000 0.998 157 S CA 0.950 59.077 58.200 -0.122 0.000 0.957 157 S CB 0.059 63.198 63.200 -0.101 0.000 0.764 157 S HN 0.231 nan 8.310 nan 0.000 0.514 158 K N -0.613 119.717 120.400 -0.117 0.000 2.355 158 K HA 0.345 4.668 4.320 0.005 0.000 0.198 158 K C 0.743 177.398 176.600 0.093 0.000 1.039 158 K CA -0.147 56.089 56.287 -0.084 0.000 1.075 158 K CB -0.102 31.983 32.500 -0.693 0.000 0.870 158 K HN 0.163 nan 8.250 nan 0.000 0.540 159 Y N 0.803 121.017 120.300 -0.145 0.000 2.298 159 Y HA -0.148 4.405 4.550 0.005 0.000 0.287 159 Y C 2.244 177.944 175.900 -0.334 0.000 1.164 159 Y CA 1.311 59.268 58.100 -0.238 0.000 1.229 159 Y CB -0.952 37.360 38.460 -0.247 0.000 0.977 159 Y HN 0.166 nan 8.280 nan 0.000 0.538 160 G N -1.308 107.558 108.800 0.110 0.000 2.411 160 G HA2 -0.213 3.750 3.960 0.005 0.000 0.213 160 G HA3 -0.213 3.750 3.960 0.005 0.000 0.213 160 G C 1.700 176.683 174.900 0.140 0.000 1.166 160 G CA 0.720 45.938 45.100 0.197 0.000 0.802 160 G HN 0.329 nan 8.290 nan 0.000 0.533 161 M N 0.185 119.911 119.600 0.209 0.000 2.159 161 M HA 0.133 4.617 4.480 0.005 0.000 0.263 161 M C 2.150 178.598 176.300 0.246 0.000 1.063 161 M CA 0.974 56.430 55.300 0.259 0.000 1.110 161 M CB -0.347 32.528 32.600 0.459 0.000 1.374 161 M HN 0.161 nan 8.290 nan 0.000 0.411 162 L N 0.363 121.736 121.223 0.251 0.000 2.046 162 L HA -0.044 4.299 4.340 0.005 0.000 0.208 162 L C 2.357 179.226 176.870 -0.002 0.000 1.077 162 L CA 2.260 57.188 54.840 0.147 0.000 0.747 162 L CB -1.275 40.789 42.059 0.008 0.000 0.896 162 L HN 0.358 nan 8.230 nan 0.000 0.432 163 A N -0.553 122.220 122.820 -0.078 0.000 1.940 163 A HA -0.261 4.062 4.320 0.005 0.000 0.219 163 A C 2.410 179.975 177.584 -0.032 0.000 1.176 163 A CA 1.830 53.799 52.037 -0.114 0.000 0.631 163 A CB -0.593 18.309 19.000 -0.163 0.000 0.814 163 A HN 0.487 nan 8.150 nan 0.000 0.446 164 R N 0.318 120.829 120.500 0.018 0.000 2.066 164 R HA 0.018 4.361 4.340 0.005 0.000 0.232 164 R C 1.832 178.152 176.300 0.033 0.000 1.131 164 R CA 1.731 57.850 56.100 0.032 0.000 0.955 164 R CB -0.978 29.349 30.300 0.046 0.000 0.851 164 R HN 0.474 nan 8.270 nan 0.000 0.432 165 L N 0.208 121.453 121.223 0.036 0.000 2.187 165 L HA -0.113 4.231 4.340 0.005 0.000 0.213 165 L C 2.431 179.340 176.870 0.066 0.000 1.100 165 L CA 1.277 56.137 54.840 0.033 0.000 0.765 165 L CB -0.708 41.366 42.059 0.025 0.000 0.904 165 L HN 0.366 nan 8.230 nan 0.000 0.437 166 A N -0.281 122.570 122.820 0.052 0.000 1.897 166 A HA -0.102 4.221 4.320 0.005 0.000 0.215 166 A C 2.340 180.041 177.584 0.196 0.000 1.181 166 A CA 1.309 53.409 52.037 0.104 0.000 0.620 166 A CB -0.660 18.264 19.000 -0.127 0.000 0.821 166 A HN 0.157 nan 8.150 nan 0.000 0.443 167 V N 0.629 120.603 119.914 0.100 0.000 2.332 167 V HA -0.205 3.919 4.120 0.005 0.000 0.248 167 V C 2.372 178.525 176.094 0.098 0.000 1.055 167 V CA 2.138 64.500 62.300 0.104 0.000 1.038 167 V CB -0.655 31.202 31.823 0.057 0.000 0.651 167 V HN 0.530 nan 8.190 nan 0.000 0.450 168 E N 0.092 120.336 120.200 0.074 0.000 2.358 168 E HA 0.000 4.354 4.350 0.005 0.000 0.195 168 E C 2.175 178.809 176.600 0.057 0.000 1.010 168 E CA 1.067 57.498 56.400 0.052 0.000 0.856 168 E CB -0.304 29.413 29.700 0.029 0.000 0.795 168 E HN 0.590 nan 8.360 nan 0.000 0.504 169 A N 0.158 123.038 122.820 0.100 0.000 2.067 169 A HA 0.211 4.534 4.320 0.005 0.000 0.217 169 A C 1.858 179.456 177.584 0.024 0.000 1.156 169 A CA 1.555 53.648 52.037 0.093 0.000 0.683 169 A CB -0.023 19.099 19.000 0.204 0.000 0.808 169 A HN 0.330 nan 8.150 nan 0.000 0.455 170 G N -2.589 106.243 108.800 0.054 0.000 2.336 170 G HA2 -0.134 3.829 3.960 0.005 0.000 0.194 170 G HA3 -0.134 3.829 3.960 0.005 0.000 0.194 170 G C 0.073 174.967 174.900 -0.010 0.000 0.999 170 G CA -0.279 44.810 45.100 -0.019 0.000 0.669 170 G HN 0.255 nan 8.290 nan 0.000 0.482 171 F N 2.872 122.839 119.950 0.029 0.000 2.604 171 F HA 0.152 4.682 4.527 0.005 0.000 0.393 171 F C 1.485 177.335 175.800 0.084 0.000 1.043 171 F CA 0.923 58.951 58.000 0.045 0.000 1.227 171 F CB 0.595 39.613 39.000 0.031 0.000 1.016 171 F HN 0.058 nan 8.300 nan 0.000 0.556 172 D N 2.145 122.702 120.400 0.261 0.000 2.378 172 D HA -0.127 4.516 4.640 0.005 0.000 0.227 172 D C -0.312 176.224 176.300 0.394 0.000 1.012 172 D CA 1.016 55.162 54.000 0.243 0.000 0.905 172 D CB 0.051 40.953 40.800 0.170 0.000 0.895 172 D HN 0.553 nan 8.370 nan 0.000 0.532 173 W N 0.755 122.161 121.300 0.177 0.000 3.450 173 W HA 0.198 4.860 4.660 0.003 0.000 0.316 173 W C -1.858 174.765 176.519 0.174 0.000 1.099 173 W CA -0.538 56.908 57.345 0.168 0.000 1.277 173 W CB 0.352 29.891 29.460 0.132 0.000 1.130 173 W HN -0.452 nan 8.180 nan 0.000 0.392 174 V N 6.430 126.232 119.914 -0.187 0.000 2.435 174 V HA 0.462 4.585 4.120 0.005 0.000 0.290 174 V C -1.192 174.662 176.094 -0.400 0.000 1.030 174 V CA -0.781 61.381 62.300 -0.231 0.000 0.881 174 V CB 1.499 33.244 31.823 -0.129 0.000 0.983 174 V HN 0.294 nan 8.190 nan 0.000 0.445 175 Y N 4.329 124.360 120.300 -0.449 0.000 2.373 175 Y HA 0.430 4.983 4.550 0.005 0.000 0.336 175 Y C -0.695 175.151 175.900 -0.089 0.000 0.979 175 Y CA -1.786 56.089 58.100 -0.377 0.000 1.080 175 Y CB 1.398 39.496 38.460 -0.602 0.000 1.190 175 Y HN 0.663 nan 8.280 nan 0.000 0.446 176 Y N 6.557 126.548 120.300 -0.515 0.000 2.758 176 Y HA 0.091 4.644 4.550 0.005 0.000 0.351 176 Y C 1.651 176.974 175.900 -0.962 0.000 1.214 176 Y CA 0.276 58.055 58.100 -0.535 0.000 1.983 176 Y CB -0.496 37.766 38.460 -0.331 0.000 2.062 176 Y HN 0.829 nan 8.280 nan 0.000 0.416 177 E N 0.961 120.673 120.200 -0.813 0.000 2.019 177 E HA -0.192 4.161 4.350 0.005 0.000 0.208 177 E C 0.507 176.822 176.600 -0.476 0.000 1.030 177 E CA 1.739 57.669 56.400 -0.783 0.000 0.856 177 E CB 0.007 29.547 29.700 -0.267 0.000 0.781 177 E HN 0.538 nan 8.360 nan 0.000 0.471 178 S N -1.641 113.842 115.700 -0.362 0.000 2.745 178 S HA 0.372 4.845 4.470 0.005 0.000 0.306 178 S C 0.543 175.245 174.600 0.170 0.000 1.137 178 S CA -0.638 57.486 58.200 -0.126 0.000 0.900 178 S CB 1.733 64.849 63.200 -0.141 0.000 1.176 178 S HN 0.177 nan 8.310 nan 0.000 0.520 179 K N -0.441 120.146 120.400 0.313 0.000 2.439 179 K HA 0.130 4.454 4.320 0.005 0.000 0.197 179 K C 1.451 178.216 176.600 0.275 0.000 1.041 179 K CA 0.846 57.350 56.287 0.363 0.000 0.970 179 K CB -0.503 32.108 32.500 0.184 0.000 0.773 179 K HN 0.686 nan 8.250 nan 0.000 0.479 180 A N 0.236 123.190 122.820 0.224 0.000 2.197 180 A HA 0.079 4.402 4.320 0.005 0.000 0.210 180 A C 0.023 177.871 177.584 0.440 0.000 1.180 180 A CA 0.349 52.569 52.037 0.305 0.000 0.846 180 A CB -0.106 19.019 19.000 0.209 0.000 0.884 180 A HN 0.643 nan 8.150 nan 0.000 0.487 181 H N -2.022 117.155 119.070 0.178 0.000 3.024 181 H HA 0.569 5.128 4.556 0.006 0.000 0.324 181 H C -1.016 174.210 175.328 -0.171 0.000 1.347 181 H CA -1.033 54.943 56.048 -0.119 0.000 1.182 181 H CB 0.252 29.969 29.762 -0.074 0.000 1.889 181 H HN 0.113 nan 8.280 nan 0.000 0.528 182 I N -0.121 120.350 120.570 -0.165 0.000 2.607 182 I HA 0.558 4.732 4.170 0.005 0.000 0.305 182 I C -0.706 175.466 176.117 0.092 0.000 0.995 182 I CA -0.576 60.614 61.300 -0.185 0.000 1.148 182 I CB 1.450 39.219 38.000 -0.386 0.000 1.323 182 I HN 0.927 nan 8.210 nan 0.000 0.461 183 H N 3.623 122.699 119.070 0.010 0.000 2.539 183 H HA 0.623 5.182 4.556 0.005 0.000 0.332 183 H C -1.334 174.011 175.328 0.030 0.000 1.031 183 H CA -0.159 55.972 56.048 0.139 0.000 1.206 183 H CB 1.394 31.368 29.762 0.354 0.000 1.446 183 H HN 0.836 nan 8.280 nan 0.000 0.496 184 C N 3.694 122.699 119.300 -0.492 0.000 2.529 184 C HA 0.831 5.294 4.460 0.005 0.000 0.329 184 C C -0.704 174.098 174.990 -0.312 0.000 1.194 184 C CA -0.515 58.241 59.018 -0.436 0.000 1.779 184 C CB 0.867 28.019 27.740 -0.979 0.000 2.322 184 C HN 0.965 nan 8.230 nan 0.000 0.500 185 S N 0.547 116.321 115.700 0.123 0.000 2.547 185 S HA 0.844 5.318 4.470 0.005 0.000 0.270 185 S C -0.910 173.884 174.600 0.324 0.000 1.150 185 S CA -0.596 57.722 58.200 0.197 0.000 0.850 185 S CB 0.861 64.162 63.200 0.169 0.000 1.118 185 S HN 1.403 nan 8.310 nan 0.000 0.461 186 V N -0.783 119.249 119.914 0.195 0.000 3.181 186 V HA 0.741 4.865 4.120 0.005 0.000 0.314 186 V C -0.417 175.715 176.094 0.063 0.000 1.173 186 V CA -1.375 60.992 62.300 0.112 0.000 1.052 186 V CB 0.794 32.619 31.823 0.003 0.000 1.123 186 V HN 1.072 nan 8.190 nan 0.000 0.454 187 K N 0.819 121.238 120.400 0.031 0.000 2.155 187 K HA 0.786 5.109 4.320 0.005 0.000 0.237 187 K C 0.114 176.710 176.600 -0.007 0.000 1.040 187 K CA 0.006 56.300 56.287 0.013 0.000 0.912 187 K CB 0.799 33.304 32.500 0.008 0.000 1.137 187 K HN 1.027 nan 8.250 nan 0.000 0.498 188 A N 0.580 123.391 122.820 -0.016 0.000 2.247 188 A HA 0.408 4.731 4.320 0.005 0.000 0.313 188 A C 1.186 178.750 177.584 -0.033 0.000 1.109 188 A CA 0.181 52.200 52.037 -0.030 0.000 0.890 188 A CB -0.105 18.873 19.000 -0.037 0.000 1.239 188 A HN 0.812 nan 8.150 nan 0.000 0.506 189 E N 0.105 120.280 120.200 -0.041 0.000 2.463 189 E HA -0.131 4.223 4.350 0.005 0.000 0.201 189 E C 0.345 176.927 176.600 -0.031 0.000 1.045 189 E CA 1.229 57.606 56.400 -0.039 0.000 0.872 189 E CB -0.856 28.818 29.700 -0.044 0.000 0.797 189 E HN 0.519 nan 8.360 nan 0.000 0.538 190 N N 0.638 119.320 118.700 -0.029 0.000 3.091 190 N HA 0.395 5.139 4.740 0.005 0.000 0.301 190 N C 0.009 175.508 175.510 -0.018 0.000 1.325 190 N CA 0.835 53.871 53.050 -0.024 0.000 1.143 190 N CB 0.347 38.819 38.487 -0.025 0.000 1.450 190 N HN 0.635 nan 8.380 nan 0.000 0.542 191 S N 0.000 115.690 115.700 -0.017 0.000 2.498 191 S HA 0.000 4.473 4.470 0.005 0.000 0.327 191 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 191 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 191 S HN 0.000 nan 8.310 nan 0.000 0.517